HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.529 | 17.052 | 8.348 | 90.00 | 92.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.674 | 16.822 | 8.281 | 90.00 | 95.29 | 90.00 | -1054.719 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.496 | 16.780 | 8.305 | 90.00 | 93.43 | 90.00 | -106087.779 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 10.532 | 17.055 | 8.351 | 90.00 | 92.76 | 90.00 | -1052.899 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.608 | 17.021 | 8.223 | 90.00 | 93.43 | 90.00 | -1054.579 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.640 | 16.742 | 8.098 | 90.00 | 93.35 | 90.00 | -106087.596 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.615 | 17.055 | 8.257 | 90.00 | 92.82 | 90.00 | -1052.721 eV | 0.33% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.